Ca2TiSiO6
Ca2TiSiO6 is a semiconducting perovskite titanate containing calcium, titanium, and silicon that exists in a metastable state.
About Ca2TiSiO6
Ca2TiSiO6 is a semiconducting member of the perovskite titanate family, characterized by its complex arrangement of calcium, titanium, silicon, and oxygen atoms. Its electronic nature makes it a subject of interest for researchers investigating potential functional materials within the broader titanate system.
While this compound exhibits structural diversity with multiple reported configurations, it is categorized as thermodynamically unstable relative to its constituent phases. This positioning highlights the synthetic challenges often associated with complex silicate-titanate perovskite derivatives.
Key Properties
Cross-validated computational properties for Ca2TiSiO6, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for Ca2TiSiO6, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.37 | 0.1043 | -8.100 | 3.99 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.99 |
| Fm-3m (No. 225) | Cubic | — | — | — | 4.20 |
| Fm-3m (No. 225) | Cubic | — | — | — | 4.09 |
| Fm-3m (No. 225) | — | — | — | — | — |
Applications
Where Ca2TiSiO6 is used.
Frequently Asked Questions
Common questions about Ca2TiSiO6, answered from cross-validated data.
What is Ca2TiSiO6?
Ca2TiSiO6 is a semiconducting perovskite titanate containing calcium, titanium, and silicon that exists in a metastable state.
What is Ca2TiSiO6 used for?
What is the band gap of Ca2TiSiO6?
Is Ca2TiSiO6 a metal, semiconductor, or insulator?
Is Ca2TiSiO6 thermodynamically stable?
What is the crystal structure of Ca2TiSiO6?
What is the density of Ca2TiSiO6?
How many polymorphs of Ca2TiSiO6 are known?
What elements does Ca2TiSiO6 contain?
Where does the data for Ca2TiSiO6 come from?
How It Compares
Within the perovskite titanates class.
Within the diverse family of perovskite titanates, Ca2TiSiO6 serves as a complex structural relative to more stable, widely utilized members like CaTiO3 and BaTiO3. Unlike these archetypal ferroelectric and dielectric materials, Ca2TiSiO6 incorporates silicon into the lattice, placing it in a distinct subgroup alongside compounds like CaTiSiO5, where the interplay between the silicate and titanate frameworks dictates its unique, albeit metastable, structural profile.
Related Compounds
Other Perovskite Titanates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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